2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone

C17H19N3O3 — CID 95312405

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](n2ccnc2)C1
InChIInChI=1S/C17H19N3O3/c21-17(13-3-4-15-16(10-13)23-9-8-22-15)19-6-1-2-14(11-19)20-7-5-18-12-20/h3-5,7,10,12,14H,1-2,6,8-9,11H2/t14-/m0/s1
InChIKeyZLEISBMNAJRVGJ-AWEZNQCLSA-N
MW313.36 g/mol
LogP2.13
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone (PubChem CID 95312405) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
PubChem CID95312405
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](n2ccnc2)C1
InChIInChI=1S/C17H19N3O3/c21-17(13-3-4-15-16(10-13)23-9-8-22-15)19-6-1-2-14(11-19)20-7-5-18-12-20/h3-5,7,10,12,14H,1-2,6,8-9,11H2/t14-/m0/s1
InChIKeyZLEISBMNAJRVGJ-AWEZNQCLSA-N
XLogP2.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
CID 95341656
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95272362
3-[(3S)-3-imidazol-1-ylpiperidine-1-carbonyl]benzamide
CID 95569094
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 95313622
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 95340983
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
5-[(3S)-3-imidazol-1-ylpiperidine-1-carbonyl]thiophene-2-carboxamide
CID 95319281
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone (CID 95312405) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](n2ccnc2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone?
The InChIKey is ZLEISBMNAJRVGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(13-3-4-15-16(10-13)23-9-8-22-15)19-6-1-2-14(11-19)20-7-5-18-12-20/h3-5,7,10,12,14H,1-2,6,8-9,11H2/t14-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone has a molecular weight of 313.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 95312405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).